2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

C28H25F3N6O3S — CID 146385988

IUPAC2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)c1ccc2c(c1)CN(C(=O)CC#N)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C28H25F3N6O3S/c1-41(40)22-8-9-23-18(12-22)16-37(24(38)10-11-32)25(23)26(39)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)28(29,30)31/h2-5,8-9,12-14,21,25H,6-7,10,15-16H2,1H3,(H,35,39)
InChIKeyBTUCWTCUHYJMKV-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.34
Rot. Bonds8

About 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385988) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385988
Molecular FormulaC28H25F3N6O3S
Molecular Weight582.61 g/mol
Exact Mass582.17
IUPAC Name2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)c1ccc2c(c1)CN(C(=O)CC#N)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C28H25F3N6O3S/c1-41(40)22-8-9-23-18(12-22)16-37(24(38)10-11-32)25(23)26(39)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)28(29,30)31/h2-5,8-9,12-14,21,25H,6-7,10,15-16H2,1H3,(H,35,39)
InChIKeyBTUCWTCUHYJMKV-UHFFFAOYSA-N
XLogP4.34
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (CID 146385988) is 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is CS(=O)c1ccc2c(c1)CN(C(=O)CC#N)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.
What is the InChIKey of 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is BTUCWTCUHYJMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c1-41(40)22-8-9-23-18(12-22)16-37(24(38)10-11-32)25(23)26(39)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)28(29,30)31/h2-5,8-9,12-14,21,25H,6-7,10,15-16H2,1H3,(H,35,39).
What are the key properties of 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 582.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).